58982201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 29 26 29 12 13 13 20 42 22 54 55 7 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 15 16 18 43 19 44 18 19 21 45 46 22 23 24 26 25 27 47 29 48 28 49 50 28 51 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7.5622 8.9282 3.732 4.5981 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 5.4641 8.0622 4.5981 8.0622 8.9282 7.1962 8.0622 8.9282 7.1962 3.732 8.0622 3.732 2.866 8.8712 2.866 7.2532 2 2 8.5622 6.1181 5.7196 6.5422 6.9407 7.4082 7.8067 5.252 4.8535 6.9841 6.5856 5.6762 6.0747 5.135 9.4651 6.6592 9.4651 6.6592 2.866 9.4608 2.866 6.6635 1.4631 1.4631 8.9266 4.5981 5.135 7.0794 1.0406 -2.9594 -4.4594 -6.4594 -0.4594 -1.4594 0.0406 -1.9594 1.0406 -2.9594 1.5406 -3.4594 2.5406 3.0406 3.0406 4.5406 4.0406 4.0406 -4.9594 5.5406 -5.9594 -4.4594 6.1284 -6.4594 6.1284 -4.9594 -5.9594 7.0794 0.1232 -0.5671 -2.042 -1.3518 -0.542 0.1482 -1.3768 -2.0671 1.6232 0.9329 -3.542 -2.8518 -4.7694 2.7306 2.7306 4.3506 4.3506 -3.8394 5.9368 -7.0794 5.9368 -4.6494 -6.2694 7.581 -7.0794 -6.1494 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 15 16 17 17 20 20 21 21 22 23 24 25 27 26 29 15 16 18 19 18 19 22 23 24 26 25 27 29 28 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000012000000030600000000000000001D000001E04100000000C0C85D800B0C182C000088C02A5525000830080250A104888190074C8086032E09591942108609400E8C9871888C08EC0000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminophenyl)-8-oxo-8-[4-(3-thienyl)phenyl]octanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminophenyl)-8-oxo-8-[4-(3-thiophenyl)phenyl]octanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-aminophenyl)-8-oxo-8-(4-thiophen-3-ylphenyl)octanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminophenyl)-8-oxo-8-(4-thiophen-3-ylphenyl)octanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminophenyl)-8-oxidanylidene-8-(4-thiophen-3-ylphenyl)octanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminophenyl)-8-keto-8-[4-(3-thienyl)phenyl]caprylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N2O2S/c25-21-7-5-6-8-22(21)26-24(28)10-4-2-1-3-9-23(27)19-13-11-18(12-14-19)20-15-16-29-17-20/h5-8,11-17H,1-4,9-10,25H2,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZJWUEAXGDJAXGZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17149925 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)N)NC(=O)CCCCCCC(=O)C2=CC=C(C=C2)C3=CSC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)N)NC(=O)CCCCCCC(=O)C2=CC=C(C=C2)C3=CSC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17149925 29 0 0 0 0 0 0 0 1 -1